Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55000
Common Name:	Quinomethionate
Systematic Name:	6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one
RefMet Name:	Quinomethionate
Synonyms:	6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate; 6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate; Chinomethionat; Quinomethionate; S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate; chinomethionate; oxythioquinox [PubChem Synonyms]
Exact Mass:	233.9922 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H6N2OS2
InChIKey:	FBQQHUGEACOBDN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazanaphthalenes
ClassyFire subclass:	Benzodiazines
ClassyFire direct parent:	Quinoxalines
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc2c(c1)nc1c(n2)sc(=O)s1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17109
CHEBI ID:	34620
KEGG ID:	C14514
EPA CompTox DB:	DTXCID0012342
Plant Metabolite Hub(Pmhub):	MS000023771

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.